72
3a S=5/2
 Fe   0.788886   -0.243443   -0.039913
 O   -0.350350    1.169442   -0.414693
 O   -5.674710    2.501224   -0.083390
 N    2.091328   -1.823261    0.021660
 N   -0.449735   -2.045919   -0.192524
 N    2.720925    0.642652    0.175897
 C    1.624698   -3.098682   -0.059260
 C    2.497453   -4.171333    0.007077
 H    2.121987   -5.183570   -0.065701
 C    3.861072   -3.933624    0.179280
 H    4.554131   -4.761607    0.236572
 C    4.321839   -2.626116    0.286732
 H    5.375236   -2.425575    0.432318
 C    3.418383   -1.575194    0.203512
 C    3.745640   -0.176747    0.292444
 C    5.150067    0.263173    0.534676
 H    5.211285    1.342817    0.646593
 H    5.809897   -0.027562   -0.285138
 H    5.554785   -0.195177    1.438271
 C    2.864538    2.044522    0.172113
 C    3.418983    2.696135   -0.938939
 C    3.474170    4.085542   -0.929030
 H    3.893762    4.596405   -1.787932
 C    2.990119    4.815123    0.142793
 H    3.040578    5.896046    0.131456
 C    2.423223    4.156441    1.221349
 H    2.027427    4.721752    2.056811
 C    2.340368    2.770810    1.250992
 C    3.896842    1.916543   -2.121144
 H    4.054166    2.567238   -2.978691
 H    3.177644    1.145820   -2.403504
 H    4.841881    1.404246   -1.928223
 C    1.699142    2.055293    2.394595
 H    0.785092    1.543400    2.074102
 H    1.420066    2.746276    3.187292
 H    2.353164    1.293534    2.822214
 C    0.188732   -3.192042   -0.193493
 C   -0.473456   -4.520237   -0.341549
 H   -1.544886   -4.410593   -0.489918
 H   -0.316835   -5.147367    0.538178
 H   -0.064896   -5.068086   -1.191896
 C   -1.856259   -1.957078   -0.229710
 C   -2.606493   -2.249260    0.919132
 C   -3.982666   -2.057598    0.876847
 H   -4.566912   -2.272682    1.764484
 C   -4.603759   -1.578998   -0.264258
 H   -5.675260   -1.424739   -0.277383
 C   -3.847027   -1.281504   -1.384754
 H   -4.324616   -0.888635   -2.274558
 C   -2.469386   -1.460049   -1.388831
 C   -1.930212   -2.703189    2.172365
 H   -1.531694   -3.716687    2.090199
 H   -2.620358   -2.695669    3.013472
 H   -1.083087   -2.059312    2.420160
 C   -1.647339   -1.130563   -2.590971
 H   -0.914565   -0.349919   -2.367337
 H   -2.271738   -0.771981   -3.406651
 H   -1.084949   -1.995666   -2.948282
 C   -1.624609    1.508737   -0.285635
 C   -2.290979    2.170634   -1.328289
 H   -1.733264    2.412759   -2.224409
 C   -3.629289    2.490219   -1.227092
 H   -4.145582    2.987628   -2.038385
 C   -4.347508    2.170655   -0.077180
 C   -3.697832    1.542536    0.979012
 H   -4.231422    1.282557    1.882911
 C   -2.354189    1.217982    0.869971
 H   -1.852960    0.704088    1.683953
 C   -6.420867    2.156168    1.054186
 H   -6.406229    1.076321    1.239263
 H   -7.443987    2.469403    0.862101
 H   -6.056426    2.664615    1.953189
72
3a S=3/2
 Fe   0.816770   -0.246091   -0.065268
 O   -0.372690    1.106646   -0.520669
 O   -5.744970    2.283468   -0.416820
 N    2.188444   -1.733346   -0.102568
 N   -0.314738   -2.040967   -0.010597
 N    2.678446    0.729007    0.154168
 C    1.780520   -3.030219   -0.141823
 C    2.707804   -4.065306   -0.149015
 H    2.373015   -5.093400   -0.187317
 C    4.063758   -3.762803   -0.089551
 H    4.797977   -4.556905   -0.092614
 C    4.470300   -2.436793   -0.001643
 H    5.520154   -2.185518    0.069641
 C    3.510577   -1.430387    0.000242
 C    3.761775   -0.017180    0.128985
 C    5.151952    0.497305    0.277372
 H    5.160804    1.567204    0.470335
 H    5.747484    0.309406   -0.618542
 H    5.664673   -0.002244    1.101026
 C    2.712241    2.133985    0.241981
 C    3.169092    2.915032   -0.829224
 C    3.104684    4.299201   -0.708588
 H    3.446847    4.910212   -1.535788
 C    2.595570    4.898682    0.429889
 H    2.552918    5.977504    0.502781
 C    2.116814    4.112042    1.464751
 H    1.694854    4.574360    2.349238
 C    2.153357    2.727061    1.384204
 C    3.658248    2.279559   -2.090582
 H    3.678067    3.000510   -2.905058
 H    3.018418    1.447384   -2.388484
 H    4.669296    1.878772   -1.993124
 C    1.597966    1.870335    2.474522
 H    0.732667    1.296049    2.121123
 H    1.259318    2.470446    3.316516
 H    2.324725    1.144869    2.842802
 C    0.346092   -3.170583   -0.141637
 C   -0.291239   -4.510063   -0.282866
 H   -1.375619   -4.437932   -0.252516
 H    0.025988   -5.185570    0.514104
 H   -0.007772   -4.984663   -1.224258
 C   -1.728431   -2.007716    0.021977
 C   -2.388042   -2.178095    1.245758
 C   -3.772795   -2.060603    1.272412
 H   -4.290380   -2.189975    2.216149
 C   -4.486170   -1.767391    0.122240
 H   -5.563432   -1.666977    0.160671
 C   -3.816436   -1.589218   -1.076194
 H   -4.367726   -1.340061   -1.975201
 C   -2.433614   -1.706258   -1.150059
 C   -1.603821   -2.449722    2.488027
 H   -1.074389   -3.403888    2.442957
 H   -2.247640   -2.470918    3.364728
 H   -0.837441   -1.686148    2.645971
 C   -1.702715   -1.501375   -2.436116
 H   -0.987054   -0.678568   -2.354514
 H   -2.390541   -1.263211   -3.244601
 H   -1.132221   -2.386450   -2.726423
 C   -1.661291    1.407576   -0.455921
 C   -2.342831    1.877251   -1.589218
 H   -1.787360    2.000327   -2.510743
 C   -3.692120    2.162356   -1.541323
 H   -4.218216    2.512761   -2.420368
 C   -4.407696    1.999549   -0.357637
 C   -3.745384    1.561760    0.783034
 H   -4.276266    1.425179    1.715176
 C   -2.390399    1.271052    0.728090
 H   -1.879135    0.908800    1.613940
 C   -6.486372    2.096136    0.759798
 H   -6.444460    1.057958    1.107697
 H   -7.516630    2.349162    0.522297
 H   -6.139115    2.745094    1.570935
72
3a S=1/2
 Fe  -0.897171   -0.373377    0.008284
 O    0.166186    1.139227    0.193983
 O    5.567754    2.185553    0.116761
 N   -2.185457   -1.705133   -0.061169
 N    0.260408   -1.963679    0.124561
 N   -2.519820    0.735395   -0.107947
 C   -1.801416   -3.014401    0.020981
 C   -2.763124   -4.019019    0.001805
 H   -2.461806   -5.056234    0.064647
 C   -4.105868   -3.673814   -0.095579
 H   -4.860920   -4.447861   -0.112277
 C   -4.484243   -2.334968   -0.163201
 H   -5.527667   -2.056643   -0.226938
 C   -3.503633   -1.352786   -0.140506
 C   -3.661847    0.072216   -0.184066
 C   -5.001340    0.704318   -0.317829
 H   -5.513313    0.348585   -1.213939
 H   -4.927218    1.787256   -0.373569
 H   -5.643692    0.450470    0.528045
 C   -2.482009    2.153256   -0.133342
 C   -2.662197    2.865513    1.055312
 C   -2.548981    4.250534    1.014326
 H   -2.683081    4.813697    1.930479
 C   -2.253584    4.907506   -0.168112
 H   -2.165078    5.986046   -0.181659
 C   -2.052910    4.180067   -1.329260
 H   -1.799980    4.687890   -2.252487
 C   -2.153893    2.794379   -1.330897
 C   -2.923065    2.141126    2.335258
 H   -2.962425    2.829568    3.176537
 H   -2.137390    1.407669    2.532802
 H   -3.864655    1.588454    2.316556
 C   -1.889446    1.990252   -2.560588
 H   -1.041947    1.316045   -2.402290
 H   -1.654926    2.628297   -3.409814
 H   -2.740343    1.363137   -2.834446
 C   -0.383044   -3.131525    0.137504
 C    0.266464   -4.459578    0.306576
 H    1.342947   -4.371746    0.424972
 H    0.070754   -5.110334   -0.548553
 H   -0.130220   -4.975186    1.183587
 C    1.676789   -1.938476    0.205929
 C    2.445265   -2.281782   -0.913486
 C    3.829156   -2.195949   -0.814299
 H    4.432211   -2.452098   -1.678135
 C    4.436077   -1.769563    0.354585
 H    5.514756   -1.697626    0.413003
 C    3.658994   -1.416943    1.444829
 H    4.128184   -1.062815    2.355081
 C    2.272832   -1.495713    1.392693
 C    1.788136   -2.687146   -2.193144
 H    1.341950   -3.682470   -2.136996
 H    2.504176   -2.700884   -3.012361
 H    0.979166   -2.002668   -2.457773
 C    1.428193   -1.118203    2.564710
 H    0.739019   -0.307338    2.309921
 H    2.041329   -0.783065    3.398671
 H    0.814833   -1.954191    2.908141
 C    1.471077    1.368335    0.141608
 C    2.119947    2.009688    1.208960
 H    1.531028    2.289705    2.074504
 C    3.473727    2.272174    1.166977
 H    3.973715    2.756161    1.996543
 C    4.228052    1.912137    0.052683
 C    3.599708    1.305019   -1.027693
 H    4.160666    1.021719   -1.907877
 C    2.238945    1.039739   -0.977611
 H    1.748637    0.557243   -1.816756
 C    6.345895    1.810889   -0.989064
 H    6.299181    0.731968   -1.175235
 H    7.371525    2.086040   -0.755753
 H    6.037662    2.331006   -1.902453
73
3b S=5/2
 Fe  -0.040225     0.285337     0.359928
 N    2.032421     0.895702     0.244738
 H   -3.698254    -0.698572    -3.050350
 H   -2.346455     0.186149    -2.333580
 C    2.262055     2.170534    -0.005617
 C    3.621628     2.779805    -0.078977
 H    4.394866     2.049667     0.146397
 H    3.718338     3.605076     0.628274
 H    3.826337     3.192114    -1.069082
 C    3.065335    -0.057971     0.315660
 C    3.783665    -0.420381    -0.836343
 C    4.740953    -1.425216    -0.731962
 H    5.288131    -1.716809    -1.621145
 C    4.990719    -2.056866     0.472684
 H    5.740031    -2.835313     0.533899
 C    4.264235    -1.698571     1.597028
 H    4.446175    -2.196591     2.542149
 C    3.288630    -0.712461     1.539062
 C    3.521575     0.231703    -2.157094
 H    2.473768     0.507788    -2.277119
 H    3.792253    -0.432275    -2.976351
 H    4.103987     1.147269    -2.285459
 C    2.478955    -0.358684     2.742756
 H    2.461084     0.716930     2.923175
 H    2.867567    -0.847322     3.634132
 H    1.440999    -0.678874     2.612240
 N   -2.130469     0.818495     0.189368
 N   -0.085955     2.299756    -0.083174
 C   -3.104853    -0.193324     0.264335
 C   -3.711166    -0.669066    -0.908425
 C   -4.576356    -1.754113    -0.810965
 H   -5.038712    -2.135479    -1.714141
 C   -4.841619    -2.351357     0.409389
 H   -5.516086    -3.195752     0.465700
 C   -4.232562    -1.869471     1.556901
 H   -4.432255    -2.336217     2.514364
 C   -3.352836    -0.796055     1.506287
 C   -3.408786    -0.042590    -2.231628
 H   -3.942978     0.900305    -2.371048
 C   -2.664309    -0.292833     2.732093
 H   -2.812732     0.779072     2.873425
 H   -1.584722    -0.459149     2.663648
 H   -3.021170    -0.804174     3.623719
 C   -3.809751     2.613875    -0.143146
 H   -4.546791     1.836534     0.044068
 H   -4.008118     3.036751    -1.130022
 H   -3.972548     3.416198     0.578226
 C   -2.422396     2.076059    -0.045105
 C   -1.278819     2.943926    -0.188710
 C   -1.325516     4.310328    -0.417754
 H   -2.278261     4.815016    -0.508547
 C   -0.132646     5.022731    -0.528876
 H   -0.150730     6.088563    -0.710962
 C    1.081097     4.356780    -0.397331
 H    2.014548     4.898867    -0.473334
 C    1.087965     2.986802    -0.168763
 O   -0.103586    -1.502114     0.770697
 C   -0.618123    -2.654751     0.208345
 H   -0.649878    -3.456450     0.964522
 C    0.197101    -3.163433    -0.993919
 C    0.303362    -2.056288    -2.035689
 H    0.865600    -1.202468    -1.644904
 H   -0.684105    -1.703088    -2.342688
 H    0.829611    -2.398333    -2.928986
 C    1.590880    -3.567337    -0.531394
 H    2.084746    -2.737003    -0.026146
 H    2.219275    -3.869973    -1.371435
 C   -0.536181    -4.359827    -1.586503
 H    0.012380    -4.784266    -2.428664
 H   -1.529758    -4.079197    -1.942997
 H   -0.662485    -5.149786    -0.844078
 H   -1.659676    -2.506866    -0.123779
 H    1.545167    -4.403545     0.168608
73
3b S=3/2
 Fe   0.002706    0.292405   -0.316228
 N   -2.037372    0.831525   -0.044874
 H    3.332503   -0.566924    3.355966
 H    1.942896    0.104017    2.492840
 C   -2.322501    2.114381    0.017555
 C   -3.703901    2.672249    0.065295
 H   -4.452006    1.883538    0.066249
 H   -3.896062    3.320543   -0.791894
 H   -3.854226    3.283209    0.957506
 C   -3.059342   -0.144844   -0.028034
 C   -3.544347   -0.601240    1.204993
 C   -4.500118   -1.611602    1.206954
 H   -4.875785   -1.974115    2.156803
 C   -4.968974   -2.152179    0.021893
 H   -5.712176   -2.938665    0.040216
 C   -4.478531   -1.687207   -1.187418
 H   -4.838162   -2.110841   -2.117827
 C   -3.515596   -0.685799   -1.237303
 C   -3.047595   -0.000243    2.480089
 H   -1.957520    0.060976    2.500340
 H   -3.373548   -0.578798    3.341956
 H   -3.409777    1.021838    2.615165
 C   -2.953605   -0.205548   -2.534071
 H   -3.047437    0.876601   -2.644044
 H   -3.456239   -0.673482   -3.377913
 H   -1.888611   -0.443584   -2.596044
 N    2.043148    0.835160   -0.044178
 N    0.002660    2.316654   -0.092512
 C    3.064041   -0.140686   -0.018590
 C    3.529184   -0.601944    1.220756
 C    4.463370   -1.632033    1.236151
 H    4.820920   -1.999676    2.191034
 C    4.939082   -2.181447    0.057224
 H    5.666847   -2.981912    0.085953
 C    4.480036   -1.702558   -1.158549
 H    4.848616   -2.129052   -2.084136
 C    3.535324   -0.684219   -1.221109
 C    3.031356    0.015666    2.487735
 H    3.417943    1.028745    2.621733
 C    3.001674   -0.195465   -2.527122
 H    3.133452    0.881845   -2.644672
 H    1.928644   -0.390959   -2.601792
 H    3.495864   -0.686817   -3.362502
 C    3.709784    2.679237    0.016528
 H    4.458015    1.890518    0.008053
 H    3.874487    3.291689    0.905318
 H    3.889519    3.325998   -0.844478
 C    2.327989    2.120847   -0.007669
 C    1.181263    2.987910    0.011155
 C    1.202617    4.371040    0.158566
 H    2.147051    4.893646    0.232108
 C    0.001206    5.064828    0.230221
 H    0.000285    6.139849    0.349069
 C   -1.199625    4.366404    0.179574
 H   -2.144400    4.885872    0.268468
 C   -1.175792    2.984317    0.029739
 O   -0.042090   -1.328389   -1.200178
 C    0.536798   -2.561162   -0.955310
 H    0.365533   -3.231252   -1.813710
 C   -0.005269   -3.257209    0.306680
 C    0.138999   -2.317798    1.497927
 H   -0.495258   -1.429687    1.379187
 H    1.175666   -1.996307    1.622626
 H   -0.178580   -2.794327    2.427235
 C   -1.471313   -3.615241    0.106301
 H   -2.051788   -2.730774   -0.154349
 H   -1.905838   -4.047298    1.009954
 C    0.820989   -4.514947    0.545258
 H    0.452904   -5.073954    1.406896
 H    1.870030   -4.273065    0.726890
 H    0.778804   -5.179575   -0.319450
 H    1.631902   -2.476616   -0.846829
 H   -1.590393   -4.341045   -0.700123
73
3b S=1/2
 Fe   0.005014    0.563852    0.067103
 N    1.935748    0.857895    0.070134
 H   -2.826476   -0.904316   -3.304018
 H   -1.411780   -0.419229   -2.359832
 C    2.359255    2.116278    0.027574
 C    3.799472    2.482504    0.031526
 H    4.321039    2.020870    0.871421
 H    3.937395    3.558251    0.093198
 H    4.303144    2.129648   -0.870980
 C    2.877181   -0.204181    0.071898
 C    3.346968   -0.692536   -1.151504
 C    4.279113   -1.724677   -1.132348
 H    4.652021   -2.111358   -2.073471
 C    4.718203   -2.265596    0.064685
 H    5.444283   -3.068219    0.062575
 C    4.205400   -1.797257    1.262884
 H    4.521690   -2.240749    2.199733
 C    3.269229   -0.769506    1.288776
 C    2.822700   -0.134884   -2.434548
 H    1.731799   -0.198472   -2.466749
 H    3.221755   -0.673879   -3.291080
 H    3.069364    0.921352   -2.561647
 C    2.664327   -0.290768    2.566779
 H    2.851145    0.770739    2.740736
 H    3.051770   -0.843814    3.419754
 H    1.577728   -0.409885    2.540745
 N   -1.873172    0.974997   -0.005641
 N    0.084592    2.447821   -0.023995
 C   -2.884690   -0.013428   -0.007485
 C   -3.198702   -0.663916   -1.207373
 C   -4.150517   -1.677725   -1.178027
 H   -4.398210   -2.190137   -2.100538
 C   -4.771664   -2.039704    0.006061
 H   -5.510074   -2.831078    0.010844
 C   -4.434288   -1.398679    1.186818
 H   -4.900227   -1.696139    2.118920
 C   -3.482615   -0.385116    1.203802
 C   -2.492855   -0.291550   -2.468972
 H   -2.649464    0.756154   -2.731891
 C   -3.041162    0.249198    2.481175
 H   -3.194190    1.329694    2.487068
 H   -1.968577    0.096706    2.632361
 H   -3.570685   -0.169515    3.334189
 C   -3.620678    2.725966   -0.181342
 H   -4.112310    2.292954   -1.055535
 H   -3.686139    3.807668   -0.262238
 H   -4.212494    2.418370    0.683775
 C   -2.208613    2.277043   -0.077052
 C   -1.093273    3.149032   -0.076562
 C   -1.048178    4.544127   -0.127537
 H   -1.967202    5.112048   -0.170800
 C    0.178812    5.188520   -0.122197
 H    0.215671    6.268963   -0.160644
 C    1.364720    4.460036   -0.069004
 H    2.322490    4.960455   -0.067478
 C    1.297485    3.070846   -0.021560
 O    0.144435   -1.212309    0.202729
 C   -0.585870   -2.301595    0.649949
 H   -0.430441   -2.441186    1.734177
 C   -0.173672   -3.591793   -0.071922
 C   -0.409331   -3.424453   -1.568809
 H    0.192279   -2.604640   -1.963294
 H   -1.458552   -3.203880   -1.779419
 H   -0.142174   -4.331825   -2.112882
 C    1.300165   -3.869224    0.191916
 H    1.915868   -3.041929   -0.160448
 H    1.630203   -4.778247   -0.314240
 C   -1.035238   -4.726030    0.468476
 H   -0.780023   -5.673738   -0.007653
 H   -2.095757   -4.538404    0.288282
 H   -0.897826   -4.850667    1.544213
 H   -1.666680   -2.161148    0.506548
 H    1.493507   -3.993674    1.259836
72
3a S=3/2 SMD=water
 Fe   0.730081   -0.260254   -0.056187
 O   -0.104887    1.304932   -0.928663
 O   -5.494861    2.318150   -0.256793
 N    2.059537   -1.816822   -0.066296
 N   -0.459051   -1.995601   -0.008254
 N    2.670837    0.613360    0.177427
 C    1.586322   -3.092276   -0.105492
 C    2.461793   -4.174263   -0.120065
 H    2.075615   -5.184238   -0.156117
 C    3.831240   -3.937224   -0.071610
 H    4.525190   -4.767133   -0.081098
 C    4.306530   -2.632611    0.011394
 H    5.367827   -2.432525    0.074675
 C    3.396286   -1.579913    0.021222
 C    3.718992   -0.181661    0.148819
 C    5.130875    0.261872    0.292596
 H    5.197650    1.328445    0.493800
 H    5.709000    0.049353   -0.609086
 H    5.622584   -0.270910    1.108125
 C    2.756150    2.011634    0.264724
 C    3.218793    2.779104   -0.816619
 C    3.170496    4.166551   -0.711425
 H    3.519261    4.763263   -1.546550
 C    2.672643    4.785672    0.423686
 H    2.642042    5.866089    0.484461
 C    2.198124    4.014450    1.474339
 H    1.794768    4.489938    2.360958
 C    2.222470    2.626495    1.410346
 C    3.703015    2.126134   -2.069258
 H    3.772665    2.847959   -2.880545
 H    3.034632    1.322567   -2.384310
 H    4.691438    1.678602   -1.949215
 C    1.692706    1.789082    2.526838
 H    0.897673    1.116301    2.184649
 H    1.285838    2.407152    3.324902
 H    2.465271    1.147679    2.955388
 C    0.150182   -3.163941   -0.099163
 C   -0.547212   -4.474368   -0.186366
 H   -1.627901   -4.358374   -0.163652
 H   -0.259195   -5.128751    0.638688
 H   -0.281517   -4.999353   -1.105939
 C   -1.866731   -1.902668    0.035796
 C   -2.520593   -1.967855    1.274751
 C   -3.901891   -1.801926    1.306199
 H   -4.412395   -1.851427    2.261450
 C   -4.620399   -1.567394    0.143580
 H   -5.694142   -1.432916    0.185142
 C   -3.956350   -1.491976   -1.071451
 H   -4.509890   -1.298835   -1.983636
 C   -2.577075   -1.660089   -1.148018
 C   -1.734389   -2.184993    2.524559
 H   -1.200062   -3.137143    2.511992
 H   -2.377621   -2.173828    3.402008
 H   -0.973867   -1.409411    2.651441
 C   -1.855219   -1.584315   -2.452125
 H   -1.037206   -0.860013   -2.413792
 H   -2.527296   -1.297729   -3.258814
 H   -1.402455   -2.543016   -2.716414
 C   -1.392623    1.580418   -0.732205
 C   -2.227542    1.945703   -1.802874
 H   -1.801099    2.008883   -2.797485
 C   -3.574420    2.193905   -1.611504
 H   -4.210935    2.455503   -2.448438
 C   -4.138284    2.094064   -0.342199
 C   -3.330034    1.763346    0.738697
 H   -3.743061    1.681048    1.735130
 C   -1.977672    1.514633    0.539565
 H   -1.352385    1.232895    1.382221
 C   -6.081829    2.166609    1.022182
 H   -5.938001    1.155514    1.413929
 H   -7.145326    2.352092    0.896766
 H   -5.676611    2.884516    1.740233
72
3a S=1/2 SMD=water
 Fe  -0.904919   -0.350210    0.086048
 O    0.148782    1.160201    0.639329
 O    5.548253    2.201504    0.160309
 N   -2.156682   -1.723952   -0.044868
 N    0.297771   -1.937953    0.108971
 N   -2.557225    0.709074   -0.072143
 C   -1.744446   -3.027715    0.025881
 C   -2.687529   -4.051094    0.005972
 H   -2.368650   -5.082933    0.059769
 C   -4.037703   -3.732362   -0.082862
 H   -4.775718   -4.522884   -0.100547
 C   -4.445373   -2.402337   -0.141614
 H   -5.493915   -2.143301   -0.200287
 C   -3.484977   -1.399966   -0.116201
 C   -3.683299    0.017085   -0.169829
 C   -5.030698    0.606573   -0.364981
 H   -5.512651    0.186038   -1.249121
 H   -4.986742    1.686590   -0.480506
 H   -5.684043    0.381313    0.480527
 C   -2.526610    2.118632   -0.172401
 C   -2.893090    2.916812    0.917837
 C   -2.752167    4.297068    0.799358
 H   -3.030623    4.923075    1.639192
 C   -2.255297    4.869591   -0.360475
 H   -2.150379    5.944639   -0.432909
 C   -1.881841    4.061220   -1.423927
 H   -1.483915    4.501783   -2.330693
 C   -2.005043    2.678756   -1.346667
 C   -3.390662    2.296144    2.181063
 H   -3.513649    3.044127    2.961424
 H   -2.699476    1.534083    2.546863
 H   -4.353952    1.800776    2.045154
 C   -1.587199    1.791389   -2.471634
 H   -0.834094    1.065090   -2.145044
 H   -1.167649    2.365669   -3.295218
 H   -2.425153    1.206893   -2.857625
 C   -0.321336   -3.117060    0.113992
 C    0.400590   -4.410469    0.220489
 H    1.120776   -4.387830    1.039779
 H    0.964776   -4.636582   -0.687125
 H   -0.284993   -5.235132    0.394259
 C    1.714878   -1.919697    0.103677
 C    2.399731   -2.094894   -1.106925
 C    3.789885   -2.034278   -1.094264
 H    4.326794   -2.163587   -2.027265
 C    4.484221   -1.791015    0.080978
 H    5.565868   -1.737824    0.072251
 C    3.788306   -1.598029    1.264698
 H    4.324028   -1.394647    2.185177
 C    2.398649   -1.663785    1.298273
 C    1.647617   -2.281124   -2.383473
 H    1.062514   -3.202690   -2.395225
 H    2.324466   -2.309717   -3.234944
 H    0.936175   -1.466438   -2.543208
 C    1.640253   -1.466319    2.567628
 H    0.869396   -0.699857    2.453869
 H    2.301071   -1.171062    3.380489
 H    1.121534   -2.378898    2.870533
 C    1.443778    1.403410    0.493481
 C    2.215840    1.873563    1.570853
 H    1.736432    2.010156    2.533561
 C    3.565314    2.137849    1.426903
 H    4.152955    2.482414    2.269494
 C    4.194308    1.948638    0.199009
 C    3.447753    1.513747   -0.889367
 H    3.912061    1.362895   -1.854715
 C    2.092707    1.248918   -0.737870
 H    1.516056    0.889893   -1.584437
 C    6.205266    1.942657   -1.066142
 H    6.098357    0.896252   -1.366410
 H    7.257498    2.161069   -0.904022
 H    5.828459    2.580828   -1.869865
72
3a S=3/2 (TPSSh-D3BJ)
 Fe   0.693895   -0.443764    0.434936
 N    2.084072   -1.787481    0.082887
 N    2.349773    0.688731   -0.008542
 N   -0.390574   -2.071854   -0.194425
 C    3.372778   -1.374501   -0.156468
 C    4.348050   -2.295667   -0.525484
 H    5.370036   -1.974214   -0.681036
 C    3.991393   -3.625884   -0.742867
 H    4.739617   -4.349201   -1.040999
 C    2.645485   -3.994687   -0.667257
 C    1.699686   -3.050910   -0.291907
 C    0.269765   -3.207502   -0.325406
 C   -1.808976   -2.038865   -0.169226
 C   -2.514105   -2.496187    0.954344
 C   -3.905249   -2.406113    0.939678
 H   -4.461271   -2.750782    1.805317
 C   -4.577890   -1.858353   -0.144308
 H   -5.659024   -1.784537   -0.132796
 C   -3.858986   -1.371514   -1.228824
 C   -2.469370   -1.446048   -1.256525
 C   -1.787485   -3.001558    2.170040
 H   -2.482330   -3.119541    3.002745
 H   -1.006757   -2.295973    2.466180
 H   -1.309437   -3.969858    1.996530
 C    3.506963    0.052661   -0.086725
 C    2.313140    2.108447    0.024546
 C    2.122946    2.789795   -1.187862
 C    2.006293    4.178357   -1.159477
 H    1.858349    4.714229   -2.091255
 C    2.068087    4.871820    0.043084
 H    1.970430    5.951197    0.053611
 C    2.245297    4.177521    1.233570
 H    2.280863    4.716604    2.174298
 C    2.368257    2.788672    1.249648
 C    2.025439    2.020536   -2.476001
 H    2.952295    1.483354   -2.698592
 H    1.808877    2.689772   -3.309770
 H    1.235800    1.264593   -2.419677
 C    2.505579    2.034819    2.542367
 H    1.613539    1.425944    2.717036
 H    2.627009    2.727180    3.376662
 H    3.364650    1.358547    2.529425
 H   -4.378139   -0.912847   -2.063365
 C   -1.681368   -0.904115   -2.414523
 H   -1.005346   -0.111669   -2.078261
 H   -1.064271   -1.676656   -2.881327
 H   -2.347167   -0.485080   -3.170199
 H    2.336704   -4.998537   -0.931334
 C   -0.377188   -4.541187   -0.542028
 H    0.071625   -5.048991   -1.399487
 H   -0.244061   -5.192003    0.327535
 H   -1.444766   -4.426122   -0.725195
 C    4.823814    0.764006   -0.112290
 H    5.088760    1.122753    0.887701
 H    5.623682    0.109661   -0.456580
 H    4.777437    1.639580   -0.763207
 O   -0.310124    0.381797    1.783213
 O   -4.831043    2.617969   -0.479261
 C   -1.384946    0.991327    1.249671
 C   -2.668881    0.772420    1.779105
 H   -2.769581    0.132803    2.647096
 C   -3.783311    1.335436    1.188481
 H   -4.774829    1.147847    1.583045
 C   -3.657938    2.136263    0.049105
 C   -2.393833    2.396276   -0.469087
 H   -2.261415    3.037571   -1.330943
 C   -1.268876    1.836837    0.138900
 H   -0.280087    2.083915   -0.235118
 C   -4.724591    3.416564   -1.643515
 H   -4.143709    4.326015   -1.451586
 H   -5.743585    3.686166   -1.916745
 H   -4.258598    2.860238   -2.465656
72
3a S=1/2 (TPSSh-D3BJ)
 Fe   0.863470   -0.403242    0.099183
 N    2.076355   -1.740156   -0.330335
 N    2.520464    0.649785    0.009843
 N   -0.339526   -1.907858    0.067610
 C    3.394410   -1.428868   -0.490907
 C    4.315496   -2.407048   -0.830212
 H    5.360851   -2.157472   -0.957829
 C    3.860616   -3.722758   -1.009733
 H    4.561367   -4.502657   -1.280348
 C    2.515973   -4.031051   -0.843338
 C    1.609624   -3.025369   -0.492849
 C    0.210116   -3.094479   -0.238127
 C   -1.720312   -1.864687    0.412077
 C   -2.075031   -1.906135    1.767076
 C   -3.426109   -1.844862    2.100307
 H   -3.713242   -1.876862    3.146258
 C   -4.397825   -1.721030    1.115359
 H   -5.444077   -1.652596    1.389656
 C   -4.024712   -1.654701   -0.220093
 C   -2.684482   -1.731019   -0.595299
 C   -1.011779   -1.984191    2.826136
 H   -1.459876   -2.026836    3.820061
 H   -0.357640   -1.107093    2.776768
 H   -0.371630   -2.861385    2.697005
 C    3.618088   -0.015967   -0.279550
 C    2.545364    2.062190    0.203156
 C    2.508506    2.904890   -0.913094
 C    2.480122    4.281417   -0.695400
 H    2.444654    4.948513   -1.550168
 C    2.480821    4.800579    0.593120
 H    2.455932    5.873319    0.745647
 C    2.493807    3.942312    1.685950
 H    2.473709    4.343833    2.693421
 C    2.514241    2.560472    1.509997
 C    2.463218    2.334293   -2.303376
 H    3.403348    1.844299   -2.575465
 H    2.272364    3.121543   -3.033678
 H    1.673884    1.582149   -2.385895
 C    2.472394    1.618304    2.679566
 H    1.545654    1.036520    2.656727
 H    2.510270    2.168345    3.620714
 H    3.303626    0.908197    2.660154
 H   -4.779649   -1.527387   -0.988321
 C   -2.277995   -1.669323   -2.040647
 H   -1.404843   -1.027457   -2.170651
 H   -2.012755   -2.659358   -2.427299
 H   -3.092936   -1.277336   -2.650168
 H    2.169011   -5.046667   -0.985228
 C   -0.577165   -4.365526   -0.249967
 H   -1.351855   -4.349680   -1.021825
 H    0.069933   -5.223106   -0.431530
 H   -1.088362   -4.512682    0.705624
 C    4.976896    0.597261   -0.392273
 H    5.687137    0.067272    0.248044
 H    5.348575    0.524046   -1.419023
 H    4.953475    1.646926   -0.104212
 O   -0.172869    1.058360    0.446928
 O   -5.482098    2.184477   -0.579293
 C   -1.454372    1.329626    0.172126
 C   -2.412300    1.402371    1.196078
 H   -2.100393    1.208121    2.215183
 C   -3.734447    1.691998    0.913737
 H   -4.477258    1.722710    1.702039
 C   -4.142616    1.929103   -0.400100
 C   -3.202432    1.891925   -1.426071
 H   -3.486944    2.086411   -2.452224
 C   -1.871357    1.597389   -1.134141
 H   -1.134631    1.570705   -1.929678
 C   -5.917639    2.405059   -1.907474
 H   -5.433389    3.285136   -2.346519
 H   -6.991835    2.573749   -1.847140
 H   -5.718725    1.532915   -2.541960
5
A
  Fe    -0.000005   -0.000058   -0.000005
  Cl    -1.994614    0.072904    1.217127
  Cl     1.996841   -0.072636    1.213228
  Cl    -0.073836   -1.995759   -1.215153
  Cl     0.071509    1.995566   -1.215260
7
B
  Fe    -0.000050    0.000013   -0.000024
  F      2.095345   -0.001322    0.053802
  F     -2.095414   -0.001108   -0.054015
  F     -0.000271    2.175696    0.000474
  F      0.000362   -2.175777   -0.000143
  F      0.053842    0.001319    2.083336
  F     -0.053803    0.001169   -2.083441
5
C
  Fe     0.008257   -0.013355    0.021134
  Cl     1.683401    1.358288   -0.485594
  Cl    -0.664458    0.370268    2.106000
  Cl    -1.681843    0.334365   -1.380370
  Cl     0.696436   -2.118940   -0.159712
7
D
  Fe     0.000010   -0.000006    0.000021
  F      1.514398   -0.953800    0.799303
  F     -1.514439    0.953758   -0.799348
  F     -0.778513    0.248759    1.779359
  F      0.778501   -0.248679   -1.779368
  F     -0.971202   -1.695872   -0.187123
  F      0.971239    1.695845    0.187150
13
E
  Fe     0.000029   -0.000002   -0.000054
  C     -0.911001    1.290529    1.116018
  C      0.911296   -1.290364   -1.116139
  C      1.566760    0.141981    1.112812
  C     -1.566759   -0.142277   -1.112823
  C      0.659380    1.437473   -1.112153
  C     -0.659607   -1.437291    1.112110
  N     -1.465991    2.065452    1.790603
  N      1.466647   -2.065114   -1.790622
  N      2.515009    0.234241    1.790304
  N     -2.515116   -0.235086   -1.790089
  N      1.052570    2.305921   -1.786513
  N     -1.053207   -2.305466    1.786579
19
F
  Fe    -0.000688   -0.000596    0.002423
  O     -1.525205   -0.684365   -1.062076
  H     -1.587853   -0.715926   -2.025025
  O      0.660894   -1.868335    0.087242
  H      0.145093   -2.628399   -0.212674
  O     -1.112562   -0.229392    1.627065
  H     -1.137721   -0.996292    2.212697
  O      1.527007    0.684252    1.060445
  H      2.407611    0.838235    0.693436
  O     -0.665753    1.865899   -0.086879
  H     -1.419033    2.193312   -0.594173
  O      1.112049    0.229583   -1.623038
  H      1.140484    0.998421   -2.206120
  H      1.412797   -2.203276    0.591676
  H      1.579629   -0.492901   -2.062447
  H     -2.409050   -0.839831   -0.703830
  H     -0.154312    2.630993    0.207979
  H      1.597431    0.722437    2.022646
  H     -1.570602    0.496356    2.071005
44
G
  Fe    -0.009202   -0.024508    0.001009
  N      1.052303    1.674753   -0.679284
  C      0.615166    2.963554   -0.538929
  C      1.718258    3.867998   -0.628305
  C      2.840373    3.105899   -0.788576
  C      2.413729    1.741563   -0.796017
  C      3.268464    0.637444   -0.874128
  C      2.905048   -0.697519   -0.814920
  C      3.791631   -1.810884   -1.037797
  C      3.031540   -2.933819   -1.001487
  C      1.675324   -2.514356   -0.756999
  N      1.628706   -1.152104   -0.599826
  C      0.570316   -3.349116   -0.751481
  C     -0.770471   -2.963822   -0.655925
  C     -1.876298   -3.867150   -0.589708
  C     -2.998241   -3.104738   -0.430729
  C     -2.568701   -1.741566   -0.401427
  N     -1.213328   -1.671882   -0.575663
  C     -3.408927   -0.644238   -0.189246
  C     -3.028123    0.683553   -0.091098
  C     -3.930891    1.803313   -0.009874
  C     -3.170437    2.926109   -0.041691
  C     -1.797986    2.500155   -0.142399
  N     -1.731705    1.129846   -0.124580
  C     -0.710274    3.341867   -0.303568
  O     -0.379471   -1.034291    1.995579
  O      0.782726    0.837785    1.940599
  C      0.263759   -0.117685    2.589043
  C      0.409383   -0.179277    4.086237
  H     -3.496768    3.955991   -0.028326
  H     -5.007549    1.725169    0.034772
  H      1.643873    4.943919   -0.563223
  H      3.865130    3.435258   -0.881553
  H      4.852028   -1.726389   -1.226699
  H      3.342177   -3.957301   -1.154165
  H     -4.022270   -3.434291   -0.330405
  H     -1.801273   -4.943598   -0.644648
  H      0.956022   -1.079745    4.366823
  H     -0.571638   -0.247233    4.555602
  H      0.934545    0.688039    4.478363
  H      4.322124    0.850386   -1.013939
  H     -0.908209    4.406911   -0.262417
  H      0.761323   -4.411388   -0.853108
  H     -4.469635   -0.854732   -0.113251
39
H
  Fe    -0.015945    0.001430    0.822696
  N     -1.427045   -1.438034   -0.083963
  C     -1.225394   -2.778608   -0.245303
  C     -2.459849   -3.445815   -0.557303
  C     -3.418157   -2.485450   -0.594080
  C     -2.759735   -1.240937   -0.304020
  C     -3.380886   -0.000561   -0.333835
  C     -2.749139    1.232216   -0.242167
  C     -3.402923    2.480679   -0.507837
  C     -2.441833    3.438998   -0.471460
  C     -1.205731    2.771248   -0.183779
  N     -1.411007    1.425965   -0.014866
  C      0.030399    3.402713   -0.203990
  C      1.268372    2.778377   -0.151661
  C      2.524414    3.446588   -0.358043
  C      3.482288    2.485753   -0.322045
  C      2.802291    1.240084   -0.093548
  N      1.455864    1.436788    0.016843
  C      3.423995   -0.000272   -0.074470
  C      2.786939   -1.232908   -0.031149
  C      3.459782   -2.481997   -0.240325
  C      2.499012   -3.440608   -0.276246
  C      1.243928   -2.772156   -0.088926
  N      1.434880   -1.426314    0.090607
  C      0.012886   -3.403305   -0.203745
  O      0.442348    0.517470    2.643818
  H      2.611770   -4.499648   -0.456577
  H      4.524717   -2.590855   -0.384857
  H     -2.559098   -4.503449   -0.753891
  H     -4.467701   -2.590819   -0.827347
  H     -4.452991    2.589057   -0.736733
  H     -2.539081    4.497410   -0.664075
  H      4.547573    2.591842   -0.466971
  H      2.640265    4.505314   -0.538934
  H     -4.444391    0.011814   -0.541089
  H      0.028830   -4.474268   -0.368212
  H      0.026831    4.473935   -0.367421
  H      4.500843   -0.012683   -0.194998
  O     -0.589009   -0.509193    2.611288
44
I
  Fe    -0.014922    0.000462    0.029373
  N      1.319183    1.435814   -0.715958
  C      1.144119    2.795349   -0.690377
  C      2.404099    3.460680   -0.830104
  C      3.350439    2.491892   -0.933576
  C      2.668810    1.235373   -0.857154
  C      3.288653   -0.002946   -0.917463
  C      2.665906   -1.239832   -0.857860
  C      3.345262   -2.497729   -0.933041
  C      2.397186   -3.464673   -0.828737
  C      1.138391   -2.796866   -0.689861
  N      1.315815   -1.437694   -0.717463
  C     -0.085643   -3.429684   -0.537729
  C     -1.310252   -2.794778   -0.400595
  C     -2.568389   -3.459905   -0.243317
  C     -3.512772   -2.490878   -0.125866
  C     -2.831768   -1.234449   -0.210879
  N     -1.486145   -1.435311   -0.386141
  C     -3.448767    0.003933   -0.127145
  C     -2.829329    1.240937   -0.213430
  C     -3.508107    2.498750   -0.130988
  C     -2.561877    3.465834   -0.249252
  C     -1.304836    2.798115   -0.404365
  N     -1.483198    1.438991   -0.388296
  C     -0.078894    3.430656   -0.540512
  O     -0.866304    0.005163    2.014519
  O      1.313834   -0.007356    1.764225
  C      0.299421   -0.001718    2.527498
  C      0.456359   -0.003219    4.013163
  H     -2.689862    4.537692   -0.234080
  H     -4.573689    2.613440   -0.000734
  H      2.533861    4.532328   -0.845096
  H      4.417426    2.604731   -1.053260
  H      4.412107   -2.612502   -1.052170
  H      2.525062   -4.536565   -0.842344
  H     -4.578473   -2.603404    0.005302
  H     -2.698403   -4.531496   -0.226503
  H     -0.035602   -0.880410    4.431763
  H     -0.038816    0.870721    4.434569
  H      1.502442   -0.002199    4.304638
  H      4.366133   -0.004231   -1.026716
  H     -0.076230    4.513326   -0.527930
  H     -0.084918   -4.512343   -0.523596
  H     -4.522330    0.005150    0.015795
38
J
  Fe    -0.000052    0.000041    0.531245
  N      1.966199    0.002589    0.110849
  C      2.797690    1.086944   -0.011809
  C      4.166484    0.677692   -0.205910
  C      4.168434   -0.666435   -0.205192
  C      2.800707   -1.079405   -0.011356
  C      2.403521   -2.396932   -0.035065
  C      1.087025   -2.797361   -0.011643
  C      0.677752   -4.166423   -0.203560
  C     -0.666372   -4.168274   -0.203807
  C     -1.079468   -2.800375   -0.011659
  N      0.002565   -1.965562    0.108922
  C     -2.397044   -2.403380   -0.035671
  C     -2.797675   -1.086940   -0.012268
  C     -4.166462   -0.677733   -0.206478
  C     -4.168316    0.666400   -0.206639
  C     -2.800706    1.079416   -0.012075
  N     -1.966217   -0.002555    0.110427
  C     -2.403520    2.396942   -0.035809
  C     -1.087030    2.797381   -0.012121
  C     -0.677728    4.166410   -0.204232
  C      0.666394    4.168240   -0.204406
  C      1.079463    2.800374   -0.011947
  N     -0.002590    1.965598    0.108712
  C      2.397042    2.403370   -0.035756
  O     -0.000227    0.000110    2.159725
  H      1.349322    4.990667   -0.349095
  H     -1.363005    4.986879   -0.348979
  H      4.986593    1.363085   -0.352113
  H      4.990600   -1.349525   -0.350586
  H      1.363049   -4.986914   -0.348100
  H     -1.349278   -4.990740   -0.348372
  H     -4.990406    1.349455   -0.352618
  H     -4.986573   -1.363163   -0.352515
  H      3.164128   -3.155569   -0.155054
  H      3.155588    3.163993   -0.156252
  H     -3.155576   -3.164049   -0.155924
  H     -3.164094    3.155556   -0.156144
42
K
  Fe    -0.001674   -1.242304    0.002033
  N     -0.010711   -2.899645    0.008016
  O     -0.018914   -4.035646    0.015862
  S     -1.713245   -0.879841   -1.545880
  S     -1.645058   -1.098383    1.665174
  S      1.640301   -1.109737   -1.662027
  S      1.715083   -0.889176    1.547076
  C     -5.193900    0.637311    0.949710
  C     -5.248393    0.721595   -0.438999
  C     -4.186129    0.252186   -1.192706
  C     -3.072285   -0.280712   -0.549770
  C     -3.003301   -0.381453    0.839641
  C     -4.092532    0.092599    1.583448
  C      3.001875   -0.394373   -0.840605
  C      3.074260   -0.293846    0.548690
  C      4.090087    0.078055   -1.586916
  C      5.193983    0.620512   -0.955556
  C      5.251976    0.704160    0.433028
  C      4.190558    0.236716    1.189208
  C     -1.069857    0.703633   -2.163505
  C      1.079034    0.696659    2.166275
  C      0.534722    1.495145    1.038980
  C     -0.520196    1.498513   -1.036269
  N      0.004886    0.814273    0.001433
  C     -0.537150    2.882933   -1.056314
  C      0.561855    2.879372    1.058510
  C      0.014969    3.583802    0.000914
  H     -6.019334    1.004386    1.547006
  H     -6.111110    1.150743   -0.930680
  H     -4.214954    0.304560   -2.274465
  H     -4.056630    0.033565    2.664273
  H      4.051465    0.019635   -2.667677
  H      6.018651    0.986433   -1.554632
  H      6.116699    1.131534    0.922735
  H      4.222002    0.288897    2.270904
  H     -1.876478    1.220014   -2.681286
  H     -0.299968    0.452177   -2.894332
  H      1.887737    1.208493    2.685312
  H      0.307230    0.448217    2.896109
  H     -0.978140    3.392993   -1.901519
  H      1.006577    3.386500    1.903519
  H      0.018997    4.665806    0.000693
42
L
  Fe    -0.004100   -1.560798   -0.003686
  S      1.849438   -0.857958    1.697639
  S      1.762052   -1.347796   -1.518980
  S     -1.768083   -1.345589    1.513378
  S     -1.852115   -0.849463   -1.701532
  C      4.924142    1.083494   -1.046870
  C      4.988058    1.301458    0.326634
  C      4.052320    0.698988    1.151342
  C      3.047132   -0.100611    0.611649
  C      2.970551   -0.328788   -0.769170
  C      3.935867    0.280475   -1.585512
  C     -2.973648   -0.322008    0.765294
  C     -3.048315   -0.090478   -0.615015
  C     -3.938163    0.287877    1.582110
  C     -4.923621    1.094897    1.044324
  C     -4.985519    1.316276   -0.328743
  C     -4.050715    0.713069   -1.153959
  C      0.941951    0.616270    2.238933
  C     -0.940741    0.622728   -2.241416
  C     -0.442283    1.394433   -1.065828
  C      0.448144    1.391384    1.063665
  N      0.000682    0.706518   -0.001142
  C      0.471561    2.778867    1.093457
  C     -0.455996    2.782051   -1.095784
  C      0.010353    3.487100   -0.001225
  H      5.648534    1.547189   -1.705772
  H      5.759987    1.931026    0.749778
  H      4.093387    0.849481    2.223960
  H      3.888579    0.120471   -2.656237
  H     -3.892389    0.125257    2.652507
  H     -5.647398    1.559065    1.703564
  H     -5.755213    1.949022   -0.751196
  H     -4.090373    0.866069   -2.226272
  H      1.572694    1.232397    2.877045
  H      0.111769    0.233200    2.836704
  H     -1.570390    1.241800   -2.877752
  H     -0.112679    0.237949   -2.841057
  H      0.846790    3.283864    1.973807
  H     -0.827618    3.289630   -1.976177
  H      0.014295    4.569607   -0.001335
  N     -0.005588   -3.231151   -0.004883
  O     -0.007659   -4.395322   -0.007066
44
M
  Fe    -0.002298   -0.578560    0.022210
  P      0.128135   -2.787248   -0.018741
  H      1.386398   -3.383293    0.190019
  S     -1.689024   -0.459870   -1.500631
  S     -1.642531   -0.566242    1.693778
  S      1.647545   -0.615155   -1.647749
  S      1.669920   -0.334768    1.544205
  C     -5.571234   -0.271211    0.862190
  C     -5.608331   -0.198442   -0.530472
  C     -4.419008   -0.234675   -1.238806
  C     -3.204270   -0.324620   -0.562328
  C     -3.146041   -0.404546    0.836780
  C     -4.368014   -0.373535    1.532784
  C      3.144731   -0.411709   -0.783586
  C      3.190511   -0.251405    0.608618
  C      4.370851   -0.418766   -1.471561
  C      5.568773   -0.271906   -0.799397
  C      5.594427   -0.117813    0.586577
  C      4.400282   -0.118240    1.287357
  C     -1.360192    1.249674   -2.056034
  C      1.313809    1.401207    1.987902
  C      0.633124    2.147661    0.891773
  C     -0.709820    2.077031   -1.000575
  N     -0.032154    1.427622   -0.033226
  C     -0.760494    3.461620   -1.053518
  C      0.648858    3.533694    0.866214
  C     -0.065433    4.201878   -0.113049
  H     -6.494651   -0.255037    1.429294
  H     -6.552891   -0.126829   -1.053557
  H     -4.424007   -0.196438   -2.322333
  H     -4.351019   -0.436794    2.614809
  H      4.361931   -0.545355   -2.548044
  H      6.496420   -0.285133   -1.359477
  H      6.534649   -0.011336    1.111622
  H      4.397348   -0.017386    2.366764
  H     -2.277526    1.699071   -2.433555
  H     -0.683597    1.123449   -2.904436
  H      2.227517    1.891342    2.321147
  H      0.652264    1.318624    2.853296
  H     -1.328673    3.943278   -1.838074
  H      1.206423    4.072682    1.620446
  H     -0.079079    5.283538   -0.143764
  H     -0.185159   -3.452749   -1.218736
  H     -0.614681   -3.609030    0.852693
49
N
  Fe    -0.042415   -0.522653   -0.083572
  S      0.089305   -2.913178   -0.335020
  C      1.820677   -3.431636   -0.365956
  S     -1.726008   -0.223149   -1.617449
  S     -1.735891   -0.676213    1.541406
  S      1.583686   -0.301598   -1.750120
  S      1.629191   -0.438691    1.445233
  C     -5.598721    0.138939    0.741266
  C     -5.609607    0.364934   -0.635174
  C     -4.423105    0.265363   -1.342906
  C     -3.235367   -0.034705   -0.679671
  C     -3.202422   -0.264165    0.703583
  C     -4.423077   -0.171130    1.396995
  C      3.058806   -0.018891   -0.875094
  C      3.113457   -0.040170    0.526423
  C      4.261452    0.221667   -1.562709
  C      5.445512    0.429867   -0.882898
  C      5.480917    0.399641    0.511244
  C      4.311378    0.152825    1.210763
  C     -1.288745    1.506333   -2.010249
  C      1.126193    1.163115    2.165074
  C      0.495038    2.047768    1.146860
  C     -0.719788    2.208263   -0.827012
  N     -0.095099    1.445195    0.093515
  C     -0.796951    3.586506   -0.702145
  C      0.483385    3.424912    1.300829
  C     -0.181446    4.206915    0.371646
  H     -6.520977    0.202562    1.307025
  H     -6.532083    0.605448   -1.147308
  H     -4.410635    0.421151   -2.415934
  H     -4.427012   -0.348250    2.466411
  H      4.243960    0.241536   -2.646499
  H      6.354420    0.612561   -1.444158
  H      6.410777    0.556359    1.041891
  H      4.319832    0.106055    2.293912
  H     -2.150584    2.025069   -2.427621
  H     -0.535321    1.417453   -2.796117
  H      1.969740    1.636277    2.665317
  H      0.395637    0.882084    2.927335
  H     -1.325040    4.157831   -1.453923
  H      0.980641    3.866673    2.154100
  H     -0.217638    5.282795    0.482166
  H      2.324285   -3.147020    0.557038
  C     -0.421499   -3.773761    1.167418
  H      2.290343   -2.934896   -1.210376
  H      1.869115   -4.510979   -0.494638
  H      0.140993   -3.409449    2.025674
  H     -0.260554   -4.841993    1.036027
  H     -1.476915   -3.570299    1.318990
58
O
  Fe     0.035506    0.002365   -0.326003
  O      0.027691   -0.001318   -1.960762
  N      1.406430   -1.573674   -0.366293
  N     -1.415490   -1.558182   -0.204448
  N     -1.413969    1.564596   -0.210879
  N      1.407417    1.576741   -0.372368
  C      0.644490   -2.624436   -1.111727
  H      1.222856   -3.552023   -1.126815
  H      0.537837   -2.268676   -2.134060
  C     -0.687187   -2.854333   -0.466567
  H     -0.565659   -3.359100    0.489835
  H     -1.310651   -3.501938   -1.083872
  C     -2.402464   -1.297592   -1.307013
  H     -3.109535   -2.132443   -1.306159
  H     -1.847141   -1.325472   -2.242894
  C     -3.172946    0.002110   -1.173795
  H     -3.912332    0.000834   -1.975452
  H     -3.764720    0.003992   -0.256755
  C     -2.401592    1.300762   -1.311975
  H     -1.846614    1.324799   -2.248189
  H     -3.108050    2.136135   -1.313962
  C     -0.684573    2.859078   -0.478291
  H     -1.307484    3.504680   -1.098223
  H     -0.562474    3.367633    0.476024
  C      0.646806    2.625163   -1.122367
  H      1.226240    3.552010   -1.141414
  H      0.539869    2.265158   -2.143201
  C      2.637907    1.257434   -1.159030
  H      3.299010    2.125214   -1.086445
  H      2.327393    1.159127   -2.199123
  C      3.350895    0.000176   -0.721021
  H      3.557092    0.001806    0.351349
  H      4.330951   -0.001081   -1.197553
  C      2.636523   -1.257743   -1.154976
  H      2.325249   -1.162135   -2.195086
  H      3.296913   -2.125895   -1.080420
  C      1.821158   -2.096834    0.963090
  H      2.465166   -2.966616    0.821526
  H      0.958023   -2.390589    1.551727
  H      2.367923   -1.334413    1.510858
  C     -2.163018   -1.766904    1.066558
  H     -2.872907   -2.585444    0.930775
  H     -2.714064   -0.882963    1.361212
  H     -1.473929   -2.035141    1.860831
  C     -2.160218    1.779288    1.059887
  H     -2.866484    2.600673    0.922393
  H     -1.469604    2.045756    1.853457
  H     -2.715462    0.898619    1.356434
  C      1.821024    2.104033    0.955745
  H      2.463444    2.974663    0.812048
  H      2.369087    1.343930    1.505444
  H      0.957378    2.397334    1.543905
  N      0.070043    0.006282    1.832331
  C      0.058501   -0.007854    2.987017
  C      0.037598   -0.025811    4.419858
  H     -0.988222   -0.122843    4.773542
  H      0.462179    0.898803    4.808635
  H      0.621593   -0.868672    4.787225
67
P
  Fe     0.194755    0.031153    0.017173
  Cl     0.701815   -0.090021    2.344562
  N     -1.038095    1.503229   -0.262899
  N      1.547870    1.368452   -0.322038
  N      1.394165   -1.422777   -0.417756
  N     -1.189595   -1.271855   -0.353140
  O      1.820370    3.494407   -1.170531
  O      4.248217   -0.241706    1.384013
  O      1.433785   -3.503167   -1.406542
  O     -3.342266   -2.022437   -0.409277
  O     -3.086603    2.508247   -0.207506
  C     -0.408384    2.789019   -0.654053
  C      1.102172    2.572754   -0.775887
  C      2.973720    1.244148    0.042071
  C      3.347183   -0.165199    0.574125
  C      2.822845   -1.485928   -0.048864
  C      0.819504   -2.534816   -0.952289
  C     -0.707597   -2.584164   -0.854585
  C     -2.534952   -1.114927   -0.180941
  C     -3.066496    0.201620    0.409630
  C     -2.391579    1.494311   -0.078720
  C     -0.940752    3.322183   -1.981684
  C     -0.552557    3.819889    0.477251
  C      3.904380    1.478812   -1.167422
  C      3.281367    2.246024    1.158018
  C      3.011525   -2.587612    0.997668
  C      3.728302   -1.745717   -1.273033
  C     -0.986670   -3.686627    0.179162
  C     -1.277207   -2.935841   -2.227023
  C     -2.833264    0.176117    1.954045
  C     -3.216876   -1.117120    2.647848
  C     -4.579403    0.293979    0.145005
  C     -4.987667    0.379178   -1.314853
  H     -0.314724    4.153068   -2.304131
  H     -1.965367    3.665167   -1.881191
  H     -0.905409    2.548941   -2.749562
  H     -1.597193    4.071369    0.633525
  H     -0.000523    4.722476    0.217855
  H     -0.142323    3.420068    1.406508
  H      4.910870    1.124268   -0.944685
  H      3.945607    2.541778   -1.383898
  H      3.541256    0.965772   -2.055167
  H      3.060277    3.254117    0.817683
  H      4.331426    2.190427    1.434318
  H      2.678774    2.021540    2.037801
  H      4.059038   -2.662010    1.279202
  H      2.689031   -3.541523    0.588835
  H      2.427609   -2.360677    1.889257
  H      3.663662   -2.793859   -1.548314
  H      4.765034   -1.507249   -1.035059
  H      3.420569   -1.150714   -2.129959
  H     -2.055715   -3.815093    0.321268
  H     -0.530063   -3.431443    1.137442
  H     -0.554833   -4.624611   -0.167956
  H     -2.334612   -3.171082   -2.162511
  H     -0.740943   -3.799460   -2.618429
  H     -1.146322   -2.107199   -2.923410
  H     -1.783888    0.389446    2.158602
  H     -3.406200    1.011801    2.365713
  H     -3.088285   -1.016933    3.725587
  H     -2.587517   -1.946467    2.321551
  H     -4.254086   -1.398375    2.464711
  H     -4.945713    1.171489    0.679373
  H     -5.050991   -0.574291    0.604957
  H     -6.071949    0.445545   -1.407594
  H     -4.665713   -0.499935   -1.871878
  H     -4.564584    1.261331   -1.794509
5
Q
  Fe     0.000380    0.000217   -0.000012
  O      1.661443   -0.000321    0.000084
  O     -0.554203    1.565668   -0.000086
  O     -0.553881   -0.782726   -1.355842
  O     -0.553748   -0.782828    1.355847
11
R
  Fe    -0.000157   -0.000199    0.000066
  C      0.007359    1.819793   -0.014976
  C     -0.002344   -0.919361   -1.569473
  C     -0.005056   -0.892886    1.584791
  C      1.827837   -0.013736    0.002046
  C     -1.828420    0.003097   -0.002118
  O      0.012716    2.970346   -0.024340
  O     -0.003530   -1.506451   -2.559175
  O     -0.007955   -1.462602    2.584540
  O      2.972940   -0.023780    0.003529
  O     -2.973550    0.003769   -0.003649
95
S
  Fe     0.072122    0.233996    0.126621
  O      0.013458   -1.788416    0.715479
  N      2.064255    0.791582    0.242632
  N     -0.040389    2.185509    0.397818
  N     -2.031653    0.651876   -0.085924
  C      3.644720    2.629497    0.777394
  H      4.421263    1.870645    0.714393
  H      3.864930    3.407604    0.043832
  H      3.701818    3.102499    1.759143
  C      2.294895    2.046708    0.552218
  C      1.102013    2.870534    0.650366
  C      1.055349    4.230373    0.936792
  H      1.967314    4.776307    1.139479
  C     -0.176736    4.874712    0.946542
  H     -0.231805    5.931776    1.169117
  C     -1.337658    4.163528    0.659934
  H     -2.299982    4.657511    0.653657
  C     -1.243034    2.802662    0.387075
  C     -2.348918    1.916438    0.046968
  C     -3.693188    2.495836   -0.211519
  H     -4.361295    1.769124   -0.666603
  H     -4.154129    2.855809    0.710361
  H     -3.610281    3.356585   -0.875898
  C      3.118720   -0.130934   -0.021297
  C      3.453001   -1.099640    0.939552
  C      4.414965   -2.052737    0.610816
  H      4.689012   -2.801416    1.344917
  C      5.016106   -2.064547   -0.634900
  H      5.752893   -2.820672   -0.876856
  C      4.674300   -1.100774   -1.572106
  H      5.154159   -1.113312   -2.542428
  C      3.735236   -0.113312   -1.290063
  C      2.816063   -1.111747    2.310797
  C      3.361323    0.922718   -2.335022
  H      3.195327    1.872920   -1.820915
  C      4.449839    1.158176   -3.373221
  H      5.412242    1.374836   -2.909456
  H      4.580253    0.293575   -4.025577
  H      4.182011    2.001720   -4.008277
  C      2.050930    0.551370   -3.028174
  H      1.226299    0.481664   -2.312965
  H      1.774240    1.298767   -3.772054
  H      2.138816   -0.412441   -3.534532
  C     -2.979702   -0.349301   -0.440846
  C     -2.734753   -1.053793   -1.644389
  C     -3.580590   -2.098068   -1.997035
  H     -3.404799   -2.638649   -2.917817
  C     -4.646912   -2.460810   -1.188877
  H     -5.295594   -3.278865   -1.476707
  C     -4.871831   -1.772660   -0.012668
  H     -5.701915   -2.062873    0.621687
  C     -4.060055   -0.711997    0.393133
  C     -1.590721   -0.654241   -2.554309
  H     -0.706805   -0.491431   -1.907842
  C     -1.193421   -1.722953   -3.562982
  H     -1.039561   -2.697114   -3.098826
  H     -1.955661   -1.840878   -4.334230
  H     -0.268920   -1.438396   -4.064937
  C     -1.870800    0.665348   -3.273404
  H     -2.076531    1.480986   -2.582589
  H     -1.021176    0.955553   -3.891768
  H     -2.736921    0.554242   -3.927351
  C     -4.388318   -0.057536    1.724535
  H     -3.637908    0.707712    1.938701
  H      1.893074   -0.531156    2.236897
  C      3.708241   -0.421314    3.341075
  H      3.224861   -0.402199    4.318860
  H      4.654710   -0.954795    3.448011
  H      3.935389    0.605982    3.057043
  C      2.455325   -2.518954    2.776872
  H      1.849636   -2.481009    3.683536
  H      1.895781   -3.065748    2.017390
  H      3.344615   -3.104244    3.014110
  C     -5.770274    0.601749    1.701720
  H     -6.547129   -0.156485    1.589232
  H     -5.958469    1.123828    2.640165
  H     -5.889729    1.314412    0.888873
  C     -4.366777   -1.077781    2.865999
  H     -4.464635   -0.576765    3.829317
  H     -5.201221   -1.774663    2.775125
  H     -3.454368   -1.668839    2.884190
  C      0.021810   -2.899849   -0.228019
  H      0.106975   -3.818654    0.358411
  H     -0.950725   -2.920629   -0.734209
  C      1.168097   -2.753552   -1.181977
  H      1.147582   -1.787919   -1.693423
  H      2.125826   -2.846918   -0.673202
  H      1.106893   -3.527616   -1.945699
  C     -0.855101   -2.088023    1.845549
  H     -1.862363   -2.278976    1.456122
  H     -0.490816   -3.015605    2.295295
  C     -0.838488   -0.955583    2.831045
  H     -1.246669   -0.034027    2.406852
  H     -1.456683   -1.214010    3.688805
  H      0.163714   -0.759608    3.206923
108
T
  Fe     3.875986    1.588432    5.157905
  N      3.343750    0.845587    3.806199
  N      3.505570    2.802548    6.181227
  N      6.459100    1.304626    6.530911
  N      5.977888   -0.450195    5.368827
  C      5.497463    0.787750    5.705029
  C      7.204219   -0.687142    5.971039
  C      7.501185    0.406128    6.703806
  C      2.291362    5.017790    3.948337
  C      3.436914    5.352472    4.908594
  H      1.979441    3.976498    4.053833
  H      4.238167    4.628570    4.723477
  H      2.591027    5.174494    2.911057
  H      1.426742    5.655929    4.144492
  H      7.742570   -1.606413    5.820138
  H      8.348332    0.632496    7.327370
  C      6.354810    2.581138    7.173612
  C      6.023361    2.620578    8.527377
  C      5.826194    3.871041    9.110190
  H      5.535196    3.920178   10.155094
  C      5.955624    5.049510    8.383423
  C      6.320397    4.960031    7.040613
  H      6.433985    5.869566    6.459243
  C      6.521370    3.738952    6.408901
  C      6.870759    3.664615    4.956188
  H      7.791201    3.100897    4.789220
  H      6.998048    4.660621    4.534115
  H      6.081103    3.153638    4.395214
  C      5.707658    6.382689    9.017255
  H      6.643709    6.900027    9.238872
  H      5.156708    6.284374    9.951371
  H      5.134057    7.031339    8.354145
  C      5.870342    1.360947    9.323026
  H      5.372460    1.555200   10.270639
  H      6.838191    0.907866    9.548017
  H      5.293506    0.608264    8.780086
  C      5.320592   -1.335597    4.454206
  C      5.827812   -1.454172    3.159073
  C      5.112754   -2.231702    2.252378
  H      5.479669   -2.317243    1.234132
  C      3.930312   -2.875491    2.607921
  C      3.486530   -2.761229    3.922697
  H      2.577763   -3.273231    4.223089
  C      4.160218   -1.993139    4.866447
  C      3.638661   -1.848867    6.260615
  H      2.780025   -2.498385    6.424880
  H      3.327476   -0.815417    6.448427
  H      4.399183   -2.088411    7.006406
  C      3.130892   -3.629796    1.592476
  H      2.524343   -2.938968    1.001596
  H      2.448554   -4.338074    2.060918
  H      3.766894   -4.173992    0.894554
  C      7.094011   -0.761262    2.758658
  H      7.208324   -0.749575    1.676897
  H      7.972774   -1.257320    3.176146
  H      7.120438    0.270577    3.117194
  C      2.752344    0.480386    2.646557
  C      3.389778    0.774885    1.409112
  C      2.760836    0.393106    0.232212
  H      3.233994    0.604656   -0.719510
  C      1.528612   -0.248660    0.248953
  H      1.052811   -0.531048   -0.682886
  C      0.907113   -0.530150    1.458586
  H     -0.053309   -1.032617    1.456058
  C      1.495925   -0.186228    2.668014
  C      0.806602   -0.436475    3.988949
  H      1.594919   -0.618225    4.727225
  C     -0.127719   -1.637787    3.971204
  H     -1.012839   -1.456687    3.358057
  H     -0.478423   -1.860449    4.979628
  H      0.365195   -2.529476    3.580978
  C      0.054666    0.820973    4.432292
  H      0.734305    1.668582    4.541851
  H     -0.440526    0.662083    5.391556
  H     -0.712296    1.088228    3.701733
  C      4.703231    1.521721    1.411763
  H      5.261457    1.165949    2.282897
  C      5.544285    1.280562    0.168042
  H      5.093657    1.724420   -0.721867
  H      5.680447    0.215499   -0.027456
  H      6.531240    1.729489    0.285456
  C      4.464457    3.017807    1.628910
  H      5.409282    3.564820    1.642620
  H      3.961633    3.194191    2.580557
  H      3.849055    3.435397    0.828360
  C      2.998865    3.835937    6.890596
  C      2.981843    5.144225    6.333250
  C      2.483430    6.186136    7.102950
  H      2.464732    7.190427    6.695160
  C      2.013569    5.967722    8.391169
  H      1.641745    6.798645    8.979272
  C      2.016044    4.685727    8.926676
  H      1.638880    4.531763    9.930854
  C      2.488658    3.603338    8.197884
  C      2.452736    2.190716    8.731992
  H      3.376655    1.709178    8.398137
  C      2.386536    2.110985   10.248579
  H      3.175276    2.699577   10.720025
  H      2.495153    1.077465   10.579094
  H      1.430744    2.472723   10.633453
  C      1.301211    1.409496    8.093783
  H      0.337989    1.862005    8.341340
  H      1.286643    0.378187    8.451886
  H      1.404087    1.384448    7.008616
  C      3.971883    6.749565    4.632077
  H      3.181312    7.502276    4.658962
  H      4.420746    6.792757    3.638743
  H      4.731543    7.043999    5.357727
